ethyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate

C23H23F6NO3 — CID 149309349

IUPACethyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1C[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@](C)(c2ccccc2)C1
InChIInChI=1S/C23H23F6NO3/c1-3-33-19(31)30-13-18(20(2,14-30)16-7-5-4-6-8-16)15-9-11-17(12-10-15)21(32,22(24,25)26)23(27,28)29/h4-12,18,32H,3,13-14H2,1-2H3/t18-,20+/m0/s1
InChIKeyXYHMSZPCIZCSPX-AZUAARDMSA-N
MW475.43 g/mol
LogP5.51
Rot. Bonds4

About ethyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate

ethyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate (PubChem CID 149309349) has the molecular formula C23H23F6NO3 and a molecular weight of 475.43 g/mol. Its IUPAC name is ethyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate
PubChem CID149309349
Molecular FormulaC23H23F6NO3
Molecular Weight475.43 g/mol
Exact Mass475.16
IUPAC Nameethyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1C[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@](C)(c2ccccc2)C1
InChIInChI=1S/C23H23F6NO3/c1-3-33-19(31)30-13-18(20(2,14-30)16-7-5-4-6-8-16)15-9-11-17(12-10-15)21(32,22(24,25)26)23(27,28)29/h4-12,18,32H,3,13-14H2,1-2H3/t18-,20+/m0/s1
InChIKeyXYHMSZPCIZCSPX-AZUAARDMSA-N
XLogP5.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.43
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate?
The IUPAC name of ethyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate (CID 149309349) is ethyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for ethyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate is CCOC(=O)N1C[C@@H](c2ccc(C(O)(C(F)(F)F)C(F)(F)F)cc2)[C@@](C)(c2ccccc2)C1.
What is the InChIKey of ethyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate?
The InChIKey is XYHMSZPCIZCSPX-AZUAARDMSA-N. The full InChI is InChI=1S/C23H23F6NO3/c1-3-33-19(31)30-13-18(20(2,14-30)16-7-5-4-6-8-16)15-9-11-17(12-10-15)21(32,22(24,25)26)23(27,28)29/h4-12,18,32H,3,13-14H2,1-2H3/t18-,20+/m0/s1.
What are the key properties of ethyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate?
ethyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate has a molecular weight of 475.43 g/mol, XLogP of 5.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl]-3-methyl-3-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 149309349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).